Uralsaponin B
PubChem CID: 163744
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| Compound Synonyms | Uralsaponin B, 105038-43-5, 6-[2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 3 Hydroxy-11-oxoolean-12-en-30-oic acid-3-O-glucuronopyranosyl-(1-3)glucuronopyranoside, 29-hydroxy-11,29-dioxoolean-12-en-3-yl 3-o-hexopyranuronosylhexopyranosiduronic acid, DTXSID50909312, (3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 3-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 3-O-beta-D-glucopyranuronosyl- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCC(CC5CCCCC5)C4)CCC3C12 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCCC6OCOCC=O)O))CCC6O))O))O)))))))O))C=O)O))))OCCCCCC6C)C))CCCC6C=O)C=CC6C)CCCC6CCC)CC6))C=O)O)))))C)))))))))C)))))C |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Glycyrrhiza uralensis (Chinese licorice) |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H62O16 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)CCO4)CCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEIFOIQHFNUSQE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -9.157 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.06 |
| Synonyms | Minamestane, Uralsaponin B, 6-({2-carboxy-6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,5-dihydroxyoxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate, 3 Hydroxy-11-oxoolean-12-en-30-Oic acid-3-O-glucuronopyranosyl-(1-3)glucuronopyranoside, Uralsaponin b, ural saponin b, uralsaponin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(=O)O, CO, COC(C)OC |
| Compound Name | Uralsaponin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 822.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -6.244240400000006 |
| Inchi | InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) |
| Smiles | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all